3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one

C15H19N3O — CID 112742466

IUPAC3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one
SMILESCc1cnn(C)c1C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C15H19N3O/c1-10(12-4-6-13(16)7-5-12)8-14(19)15-11(2)9-17-18(15)3/h4-7,9-10H,8,16H2,1-3H3
InChIKeyLSRPKYVBNNNGAX-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.69
Rot. Bonds4

About 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one

3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one (PubChem CID 112742466) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one
PubChem CID112742466
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one
SMILESCc1cnn(C)c1C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C15H19N3O/c1-10(12-4-6-13(16)7-5-12)8-14(19)15-11(2)9-17-18(15)3/h4-7,9-10H,8,16H2,1-3H3
InChIKeyLSRPKYVBNNNGAX-UHFFFAOYSA-N
XLogP2.69
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114671255
3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one
CID 116612661
3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
CID 106047318
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
3-(4-aminophenyl)-1-(2,3-difluoro-4-methylphenyl)butan-1-one
CID 107515017
3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one
CID 116612673
3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 116612864
2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid
CID 104502627
3-(4-aminophenyl)-N-(1,3-dimethylpyrazol-4-yl)butanamide
CID 102805605
(2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one
CID 82400233
3-(4-aminophenyl)-1-(1-ethylimidazol-2-yl)butan-1-one
CID 116612792
4-(2-aminoethyl)-1-(1,4-dimethylpyrazol-5-yl)-5,5-dimethylhexan-1-one
CID 112742456

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one (CID 112742466) is 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one is Cc1cnn(C)c1C(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one?
The InChIKey is LSRPKYVBNNNGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-10(12-4-6-13(16)7-5-12)8-14(19)15-11(2)9-17-18(15)3/h4-7,9-10H,8,16H2,1-3H3.
What are the key properties of 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one?
3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one has a molecular weight of 257.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one is sourced from PubChem (CID 112742466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).